#------------------------------------------------------------------------------
#$Date: 2021-09-21 01:00:45 +0200 (mar 21 de sep de 2021) $
#$Revision: 269223 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/83/7708358.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708358
loop_
_publ_author_name
'Wu, Jinjiang'
'Li, Xiao-Lei'
'La Droitte, Léo'
'Cador, Olivier'
'Le Guennic, Boris'
'Tang, Jinkui'
_publ_section_title
;
 Coordination anion effects on the geometry and magnetic interaction of
 binuclear Dy2 single-molecule magnets
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02071D
_journal_year                    2021
_chemical_formula_moiety         'C72 H68 Dy2 N10 O6 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C76 H74 Dy2 N12 O6 S2'
_chemical_formula_weight         1640.59
_chemical_name_systematic        Dy2(HL)2(SCN)2].2CH3CN-(1)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-06-06 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.5470(10)
_cell_angle_beta                 100.2410(10)
_cell_angle_gamma                113.9310(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6924(4)
_cell_length_b                   12.8898(4)
_cell_length_c                   13.8753(4)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      62.43
_cell_measurement_theta_min      5.28
_cell_volume                     1840.25(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20505
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        62.424
_diffrn_reflns_theta_max         62.424
_diffrn_reflns_theta_min         3.308
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.744
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.3419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0798 after correction.
The Ratio of minimum to maximum transmission is 0.4545.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5779
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0861P)²+12.2164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5379
_reflns_number_total             5779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02071d2.cif
_cod_data_source_block           1
_cod_database_code               7708358
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.333
_shelx_estimated_absorpt_t_min   0.157
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C37
 1.1 with sigma of 0.02
 C37-C38
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
N6 \\sim C37 \\sim C38: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
4.a Everything fixed:
 H3
4.b Riding coordinates:
 C38(H38a,H38b,H38c)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C11(H11a,H11b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b),
 C22(H22a,H22b)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C13(H13), C14(H14), C18(H18), C19(H19), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
  C35(H35), C36(H36)
4.e Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.55765(3) 0.52354(3) 0.13900(3) 0.02001(17) Uani 1 1 d . . . . .
S1 S 0.0825(2) 0.2418(2) 0.1222(2) 0.0567(6) Uani 1 1 d . . . . .
O1 O 0.5373(4) 0.4127(4) -0.0096(3) 0.0228(10) Uani 1 1 d . . . . .
O2 O 0.5505(5) 0.5529(4) 0.2958(3) 0.0273(11) Uani 1 1 d . . . . .
O3 O 0.6847(4) 0.7121(4) 0.1851(4) 0.0306(11) Uani 1 1 d . . . . .
H3 H 0.739210 0.722800 0.239490 0.050 Uiso 1 1 d . . . . .
N1 N 0.5796(5) 0.3456(5) 0.1998(4) 0.0241(12) Uani 1 1 d . . . . .
N4 N 0.7143(5) 0.7823(5) 0.3872(4) 0.0276(13) Uani 1 1 d . . . . .
N2 N 0.7788(5) 0.5290(5) 0.1530(4) 0.0234(12) Uani 1 1 d . . . . .
N3 N 0.3310(5) 0.3968(5) 0.1182(4) 0.0272(13) Uani 1 1 d . . . . .
C1 C 0.5038(6) 0.2445(6) 0.1149(5) 0.0237(14) Uani 1 1 d . . . . .
H1A H 0.417035 0.241171 0.091532 0.028 Uiso 1 1 calc R U . . .
H1B H 0.492119 0.172730 0.139769 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5858(7) 0.4133(6) 0.3795(5) 0.0263(15) Uani 1 1 d . . . . .
C3 C 0.5635(6) 0.2462(6) 0.0266(5) 0.0249(15) Uani 1 1 d . . . . .
C4 C 0.6335(7) 0.3294(6) -0.1115(5) 0.0272(15) Uani 1 1 d . . . . .
H4 H 0.646344 0.388219 -0.149575 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6992(7) 0.5828(7) 0.5562(5) 0.0322(17) Uani 1 1 d . . . . .
H5 H 0.737960 0.640467 0.616213 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5777(6) 0.3316(6) -0.0307(5) 0.0227(14) Uani 1 1 d . . . . .
C7 C 0.5945(6) 0.5244(6) 0.3787(5) 0.0227(14) Uani 1 1 d . . . . .
C8 C 0.6986(7) 0.8946(6) 0.2531(6) 0.0303(16) Uani 1 1 d . . . . .
C9 C 0.6922(7) 0.4729(8) 0.5571(6) 0.0363(19) Uani 1 1 d . . . . .
C10 C 0.2278(7) 0.3327(6) 0.1210(5) 0.0296(16) Uani 1 1 d . . . . .
C11 C 0.5178(7) 0.3201(6) 0.2860(5) 0.0279(16) Uani 1 1 d . . . . .
H11A H 0.427487 0.309138 0.265191 0.033 Uiso 1 1 calc R U . . .
H11B H 0.515475 0.246252 0.301465 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6500(7) 0.6097(6) 0.4683(5) 0.0291(16) Uani 1 1 d . . . . .
C13 C 0.8638(7) 0.6082(6) 0.1153(5) 0.0282(16) Uani 1 1 d . . . . .
H13 H 0.846539 0.670615 0.098153 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6707(8) 0.2416(7) -0.1370(6) 0.0373(18) Uani 1 1 d . . . . .
H14 H 0.708456 0.240816 -0.192168 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6447(7) 0.8474(7) 0.3372(6) 0.0343(17) Uani 1 1 d . . . . .
H15A H 0.551866 0.794213 0.311135 0.041 Uiso 1 1 calc R U . . .
H15B H 0.652475 0.912184 0.387773 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7138(7) 0.3610(6) 0.2306(5) 0.0265(15) Uani 1 1 d . . . . .
H16A H 0.714448 0.284107 0.217350 0.032 Uiso 1 1 calc R U . . .
H16B H 0.746442 0.392271 0.303673 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6479(8) 0.7240(7) 0.4643(6) 0.0352(18) Uani 1 1 d . . . . .
H17A H 0.691284 0.775848 0.531167 0.042 Uiso 1 1 calc R U . . .
H17B H 0.557162 0.712689 0.448027 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7936(7) 0.9823(7) 0.0968(6) 0.0357(18) Uani 1 1 d . . . . .
H18 H 0.826132 1.012126 0.042835 0.043 Uiso 1 1 calc R U . . .
C19 C 0.9754(7) 0.6038(7) 0.1001(6) 0.0353(18) Uani 1 1 d . . . . .
H19 H 1.033662 0.661868 0.073345 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7137(6) 0.8204(6) 0.1783(5) 0.0257(15) Uani 1 1 d . . . . .
C21 C 0.8045(7) 0.4411(6) 0.1778(5) 0.0259(15) Uani 1 1 d . . . . .
C22 C 0.8551(7) 0.8583(7) 0.4291(6) 0.0373(18) Uani 1 1 d . . . . .
H22A H 0.890998 0.899447 0.377627 0.045 Uiso 1 1 calc R U . . .
H22B H 0.866760 0.917260 0.486996 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6373(7) 0.3908(7) 0.4684(5) 0.0295(16) Uani 1 1 d . . . . .
H23 H 0.634677 0.316150 0.468458 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7627(7) 0.8678(6) 0.1006(6) 0.0296(16) Uani 1 1 d . . . . .
H24 H 0.774971 0.820443 0.049524 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9134(7) 0.4301(7) 0.1636(5) 0.0319(17) Uani 1 1 d . . . . .
H25 H 0.927870 0.366320 0.180429 0.038 Uiso 1 1 calc R U . . .
C26 C 1.0008(7) 0.5120(7) 0.1250(6) 0.0344(18) Uani 1 1 d . . . . .
H26 H 1.076676 0.506190 0.115587 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7311(8) 1.0098(7) 0.2471(6) 0.0371(18) Uani 1 1 d . . . . .
H27 H 0.720241 1.058776 0.297660 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6011(7) 0.1596(7) -0.0002(6) 0.0330(17) Uani 1 1 d . . . . .
H28 H 0.591149 0.101631 0.038404 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7784(8) 1.0542(7) 0.1695(6) 0.0371(18) Uani 1 1 d . . . . .
H29 H 0.800255 1.132917 0.166148 0.045 Uiso 1 1 calc R U . . .
C30 C 0.9317(9) 0.7141(9) 0.3871(7) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.893393 0.707140 0.318895 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7430(9) 0.4457(9) 0.6542(6) 0.045(2) Uani 1 1 d . . . . .
H31A H 0.834618 0.498954 0.680788 0.068 Uiso 1 1 calc R U . . .
H31B H 0.732755 0.365659 0.642052 0.068 Uiso 1 1 calc R U . . .
H31C H 0.694501 0.454856 0.702725 0.068 Uiso 1 1 calc R U . . .
C32 C 0.9273(7) 0.7914(7) 0.4615(6) 0.0394(19) Uani 1 1 d . . . . .
C33 C 0.6525(8) 0.1567(7) -0.0820(7) 0.0403(19) Uani 1 1 d . . . . .
H33 H 0.675364 0.095730 -0.100395 0.048 Uiso 1 1 calc R U . . .
N5 N 0.9794(9) 0.8046(8) 0.5607(7) 0.071(3) Uani 1 1 d . . . . .
C34 C 1.0445(12) 0.7329(11) 0.5803(11) 0.085(2) Uani 1 1 d . U . . .
H34 H 1.085852 0.739486 0.647659 0.103 Uiso 1 1 calc R U . . .
C35 C 1.0499(12) 0.6574(11) 0.5087(11) 0.085(2) Uani 1 1 d . U . . .
H35 H 1.093727 0.611297 0.524840 0.103 Uiso 1 1 calc R U . . .
C36 C 0.9919(12) 0.6485(11) 0.4139(11) 0.085(2) Uani 1 1 d . U . . .
H36 H 0.993249 0.593292 0.363152 0.103 Uiso 1 1 calc R U . . .
C37 C 1.102(3) 0.981(2) 0.2368(16) 0.181(6) Uani 1 1 d D U . . .
N6 N 1.117(2) 0.9789(17) 0.1555(15) 0.181(6) Uani 1 1 d D U . . .
C38 C 1.131(3) 0.996(2) 0.3430(16) 0.183(6) Uani 1 1 d D U . . .
H38A H 1.075683 0.924835 0.362176 0.274 Uiso 1 1 d R U . . .
H38B H 1.115952 1.060695 0.371886 0.274 Uiso 1 1 d R U . . .
H38C H 1.221633 1.012325 0.367876 0.274 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Dy1 36.60(11) . 2_665 ?
O1 Dy1 Dy1 35.55(11) 2_665 2_665 ?
O1 Dy1 O1 72.15(18) . 2_665 ?
O1 Dy1 N1 146.08(17) 2_665 . ?
O1 Dy1 N1 79.12(16) . . ?
O1 Dy1 N2 121.88(17) 2_665 . ?
O1 Dy1 N2 76.04(17) . . ?
O1 Dy1 N3 85.36(18) . . ?
O1 Dy1 N3 79.31(18) 2_665 . ?
O2 Dy1 Dy1 157.03(13) . 2_665 ?
O2 Dy1 O1 154.46(17) . . ?
O2 Dy1 O1 126.16(17) . 2_665 ?
O2 Dy1 O3 79.97(18) . . ?
O2 Dy1 N1 77.15(18) . . ?
O2 Dy1 N2 102.36(18) . . ?
O2 Dy1 N3 81.69(19) . . ?
O3 Dy1 Dy1 103.71(13) . 2_665 ?
O3 Dy1 O1 123.59(17) . . ?
O3 Dy1 O1 80.72(17) . 2_665 ?
O3 Dy1 N1 131.42(18) . . ?
O3 Dy1 N2 78.25(18) . . ?
O3 Dy1 N3 136.9(2) . . ?
N1 Dy1 Dy1 113.86(13) . 2_665 ?
N2 Dy1 Dy1 100.57(12) . 2_665 ?
N2 Dy1 N1 65.86(18) . . ?
N3 Dy1 Dy1 80.46(14) . 2_665 ?
N3 Dy1 N1 80.79(19) . . ?
N3 Dy1 N2 144.12(19) . . ?
Dy1 O1 Dy1 107.85(18) . 2_665 ?
C6 O1 Dy1 131.6(4) . . ?
C6 O1 Dy1 120.3(4) . 2_665 ?
C7 O2 Dy1 136.0(4) . . ?
Dy1 O3 H3 107.3 . . ?
C20 O3 Dy1 152.0(4) . . ?
C20 O3 H3 100.0 . . ?
C1 N1 Dy1 106.1(4) . . ?
C1 N1 C11 107.3(5) . . ?
C11 N1 Dy1 109.8(4) . . ?
C16 N1 Dy1 114.2(4) . . ?
C16 N1 C1 110.5(5) . . ?
C16 N1 C11 108.7(5) . . ?
C17 N4 C15 110.8(6) . . ?
C22 N4 C15 111.9(6) . . ?
C22 N4 C17 112.9(6) . . ?
C13 N2 Dy1 118.8(5) . . ?
C13 N2 C21 118.0(6) . . ?
C21 N2 Dy1 121.8(4) . . ?
C10 N3 Dy1 170.5(6) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
N1 C1 C3 114.8(5) . . ?
H1A C1 H1B 107.5 . . ?
C3 C1 H1A 108.6 . . ?
C3 C1 H1B 108.6 . . ?
C7 C2 C11 119.8(6) . . ?
C23 C2 C7 118.6(7) . . ?
C23 C2 C11 121.5(7) . . ?
C6 C3 C1 120.9(6) . . ?
C28 C3 C1 119.6(6) . . ?
C28 C3 C6 119.5(7) . . ?
C6 C4 H4 119.6 . . ?
C6 C4 C14 120.7(7) . . ?
C14 C4 H4 119.6 . . ?
C9 C5 H5 119.6 . . ?
C9 C5 C12 120.8(7) . . ?
C12 C5 H5 119.6 . . ?
O1 C6 C3 120.9(6) . . ?
O1 C6 C4 120.3(6) . . ?
C4 C6 C3 118.8(6) . . ?
O2 C7 C2 121.9(6) . . ?
O2 C7 C12 118.3(6) . . ?
C2 C7 C12 119.9(6) . . ?
C20 C8 C15 119.4(7) . . ?
C27 C8 C15 120.5(7) . . ?
C27 C8 C20 120.1(7) . . ?
C5 C9 C31 119.5(7) . . ?
C23 C9 C5 118.6(7) . . ?
C23 C9 C31 121.9(8) . . ?
N3 C10 S1 178.8(7) . . ?
N1 C11 H11A 108.7 . . ?
N1 C11 H11B 108.7 . . ?
C2 C11 N1 114.1(6) . . ?
C2 C11 H11A 108.7 . . ?
C2 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C5 C12 C7 119.5(7) . . ?
C5 C12 C17 123.1(7) . . ?
C7 C12 C17 117.4(6) . . ?
N2 C13 H13 118.4 . . ?
N2 C13 C19 123.2(7) . . ?
C19 C13 H13 118.4 . . ?
C4 C14 H14 120.1 . . ?
C33 C14 C4 119.8(7) . . ?
C33 C14 H14 120.1 . . ?
N4 C15 H15A 109.2 . . ?
N4 C15 H15B 109.2 . . ?
C8 C15 N4 112.2(6) . . ?
C8 C15 H15A 109.2 . . ?
C8 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 H16A 108.8 . . ?
N1 C16 H16B 108.8 . . ?
N1 C16 C21 113.8(5) . . ?
H16A C16 H16B 107.7 . . ?
C21 C16 H16A 108.8 . . ?
C21 C16 H16B 108.8 . . ?
N4 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
C12 C17 N4 112.8(6) . . ?
C12 C17 H17A 109.0 . . ?
C12 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C24 C18 H18 119.2 . . ?
C29 C18 H18 119.2 . . ?
C29 C18 C24 121.5(7) . . ?
C13 C19 H19 120.7 . . ?
C13 C19 C26 118.5(7) . . ?
C26 C19 H19 120.7 . . ?
O3 C20 C8 119.9(6) . . ?
O3 C20 C24 122.6(7) . . ?
C24 C20 C8 117.4(7) . . ?
N2 C21 C16 116.3(6) . . ?
N2 C21 C25 122.0(7) . . ?
C25 C21 C16 121.4(6) . . ?
N4 C22 H22A 109.2 . . ?
N4 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C32 C22 N4 112.2(6) . . ?
C32 C22 H22A 109.2 . . ?
C32 C22 H22B 109.2 . . ?
C2 C23 H23 118.7 . . ?
C9 C23 C2 122.5(7) . . ?
C9 C23 H23 118.7 . . ?
C18 C24 C20 120.9(7) . . ?
C18 C24 H24 119.5 . . ?
C20 C24 H24 119.5 . . ?
C21 C25 H25 120.1 . . ?
C26 C25 C21 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C19 C26 H26 120.8 . . ?
C25 C26 C19 118.4(7) . . ?
C25 C26 H26 120.8 . . ?
C8 C27 H27 119.3 . . ?
C29 C27 C8 121.4(8) . . ?
C29 C27 H27 119.3 . . ?
C3 C28 H28 119.5 . . ?
C33 C28 C3 121.1(7) . . ?
C33 C28 H28 119.5 . . ?
C18 C29 H29 120.7 . . ?
C27 C29 C18 118.6(7) . . ?
C27 C29 H29 120.7 . . ?
C32 C30 H30 121.0 . . ?
C36 C30 H30 121.0 . . ?
C36 C30 C32 117.9(10) . . ?
C9 C31 H31A 109.5 . . ?
C9 C31 H31B 109.5 . . ?
C9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C22 116.1(8) . . ?
N5 C32 C22 120.1(9) . . ?
N5 C32 C30 123.7(9) . . ?
C14 C33 C28 120.2(7) . . ?
C14 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
C32 N5 C34 113.5(10) . . ?
N5 C34 H34 118.3 . . ?
C35 C34 N5 123.4(13) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.2(13) . . ?
C36 C35 H35 120.9 . . ?
C30 C36 H36 118.5 . . ?
C35 C36 C30 123.1(14) . . ?
C35 C36 H36 118.5 . . ?
N6 C37 C38 160(3) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 109.3 . . ?
C37 C38 H38C 109.0 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.7440(7) 2_665 ?
Dy1 O1 2.287(4) . ?
Dy1 O1 2.345(4) 2_665 ?
Dy1 O2 2.188(5) . ?
Dy1 O3 2.214(5) . ?
Dy1 N1 2.623(6) . ?
Dy1 N2 2.530(6) . ?
Dy1 N3 2.426(6) . ?
S1 C10 1.631(8) . ?
O1 C6 1.334(8) . ?
O2 C7 1.327(8) . ?
O3 H3 0.8538 . ?
O3 C20 1.316(9) . ?
N1 C1 1.488(9) . ?
N1 C11 1.505(9) . ?
N1 C16 1.474(9) . ?
N4 C15 1.527(10) . ?
N4 C17 1.522(9) . ?
N4 C22 1.492(10) . ?
N2 C13 1.337(9) . ?
N2 C21 1.349(9) . ?
N3 C10 1.164(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.513(10) . ?
C2 C7 1.396(10) . ?
C2 C11 1.504(10) . ?
C2 C23 1.389(10) . ?
C3 C6 1.404(10) . ?
C3 C28 1.392(11) . ?
C4 H4 0.9500 . ?
C4 C6 1.397(10) . ?
C4 C14 1.399(11) . ?
C5 H5 0.9500 . ?
C5 C9 1.387(12) . ?
C5 C12 1.396(10) . ?
C7 C12 1.413(10) . ?
C8 C15 1.497(11) . ?
C8 C20 1.413(11) . ?
C8 C27 1.392(11) . ?
C9 C23 1.385(11) . ?
C9 C31 1.511(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.491(11) . ?
C13 H13 0.9500 . ?
C13 C19 1.381(11) . ?
C14 H14 0.9500 . ?
C14 C33 1.373(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C21 1.513(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C24 1.379(11) . ?
C18 C29 1.375(12) . ?
C19 H19 0.9500 . ?
C19 C26 1.396(11) . ?
C20 C24 1.397(10) . ?
C21 C25 1.382(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C32 1.484(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.376(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C29 1.374(12) . ?
C28 H28 0.9500 . ?
C28 C33 1.379(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C32 1.373(13) . ?
C30 C36 1.345(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N5 1.364(12) . ?
C33 H33 0.9500 . ?
N5 C34 1.435(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.338(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.337(19) . ?
C36 H36 0.9500 . ?
C37 N6 1.171(16) . ?
C37 C38 1.424(18) . ?
C38 H38A 0.9796 . ?
C38 H38B 0.9798 . ?
C38 H38C 0.9801 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C6 C3 44.0(9) . . . . ?
Dy1 O1 C6 C3 -142.4(5) 2_665 . . . ?
Dy1 O1 C6 C4 36.8(8) 2_665 . . . ?
Dy1 O1 C6 C4 -136.9(5) . . . . ?
Dy1 O2 C7 C2 -43.5(9) . . . . ?
Dy1 O2 C7 C12 137.3(6) . . . . ?
Dy1 O3 C20 C8 105.2(10) . . . . ?
Dy1 O3 C20 C24 -76.4(12) . . . . ?
Dy1 N1 C1 C3 71.6(6) . . . . ?
Dy1 N1 C11 C2 -66.7(6) . . . . ?
Dy1 N1 C16 C21 -28.4(7) . . . . ?
Dy1 N2 C13 C19 -166.1(6) . . . . ?
Dy1 N2 C21 C16 -20.5(8) . . . . ?
Dy1 N2 C21 C25 164.9(5) . . . . ?
O2 C7 C12 C5 -178.9(6) . . . . ?
O2 C7 C12 C17 3.6(9) . . . . ?
O3 C20 C24 C18 -179.1(7) . . . . ?
N1 C1 C3 C6 -65.5(8) . . . . ?
N1 C1 C3 C28 116.6(7) . . . . ?
N1 C16 C21 N2 32.5(9) . . . . ?
N1 C16 C21 C25 -152.8(7) . . . . ?
N4 C22 C32 C30 65.4(10) . . . . ?
N4 C22 C32 N5 -111.5(9) . . . . ?
N2 C13 C19 C26 0.2(11) . . . . ?
N2 C21 C25 C26 1.4(11) . . . . ?
C1 N1 C11 C2 178.4(6) . . . . ?
C1 N1 C16 C21 91.1(7) . . . . ?
C1 C3 C6 O1 -0.9(10) . . . . ?
C1 C3 C6 C4 180.0(6) . . . . ?
C1 C3 C28 C33 178.1(7) . . . . ?
C2 C7 C12 C5 1.9(10) . . . . ?
C2 C7 C12 C17 -175.6(6) . . . . ?
C3 C28 C33 C14 1.8(12) . . . . ?
C4 C14 C33 C28 -1.8(13) . . . . ?
C5 C9 C23 C2 -1.8(11) . . . . ?
C5 C12 C17 N4 125.0(7) . . . . ?
C6 C3 C28 C33 0.3(11) . . . . ?
C6 C4 C14 C33 -0.1(12) . . . . ?
C7 C2 C11 N1 62.5(9) . . . . ?
C7 C2 C23 C9 2.6(10) . . . . ?
C7 C12 C17 N4 -57.5(9) . . . . ?
C8 C20 C24 C18 -0.7(10) . . . . ?
C8 C27 C29 C18 0.0(12) . . . . ?
C9 C5 C12 C7 -1.1(11) . . . . ?
C9 C5 C12 C17 176.3(7) . . . . ?
C11 N1 C1 C3 -171.0(6) . . . . ?
C11 N1 C16 C21 -151.4(6) . . . . ?
C11 C2 C7 O2 -3.8(10) . . . . ?
C11 C2 C7 C12 175.4(6) . . . . ?
C11 C2 C23 C9 -175.4(7) . . . . ?
C12 C5 C9 C23 1.1(11) . . . . ?
C12 C5 C9 C31 -178.3(7) . . . . ?
C13 N2 C21 C16 173.4(6) . . . . ?
C13 N2 C21 C25 -1.2(10) . . . . ?
C13 C19 C26 C25 0.0(11) . . . . ?
C14 C4 C6 O1 -177.1(7) . . . . ?
C14 C4 C6 C3 2.1(10) . . . . ?
C15 N4 C17 C12 144.0(7) . . . . ?
C15 N4 C22 C32 -169.9(6) . . . . ?
C15 C8 C20 O3 -2.4(10) . . . . ?
C15 C8 C20 C24 179.2(6) . . . . ?
C15 C8 C27 C29 -178.8(7) . . . . ?
C16 N1 C1 C3 -52.7(7) . . . . ?
C16 N1 C11 C2 58.9(8) . . . . ?
C16 C21 C25 C26 -173.0(7) . . . . ?
C17 N4 C15 C8 -173.6(6) . . . . ?
C17 N4 C22 C32 64.3(9) . . . . ?
C20 C8 C15 N4 50.6(9) . . . . ?
C20 C8 C27 C29 -0.2(12) . . . . ?
C21 N2 C13 C19 0.4(10) . . . . ?
C21 C25 C26 C19 -0.7(11) . . . . ?
C22 N4 C15 C8 59.4(8) . . . . ?
C22 N4 C17 C12 -89.6(8) . . . . ?
C22 C32 N5 C34 179.1(9) . . . . ?
C23 C2 C7 O2 178.2(6) . . . . ?
C23 C2 C7 C12 -2.6(10) . . . . ?
C23 C2 C11 N1 -119.6(7) . . . . ?
C24 C18 C29 C27 -0.1(12) . . . . ?
C27 C8 C15 N4 -130.8(7) . . . . ?
C27 C8 C20 O3 179.0(7) . . . . ?
C27 C8 C20 C24 0.6(10) . . . . ?
C28 C3 C6 O1 177.0(6) . . . . ?
C28 C3 C6 C4 -2.2(10) . . . . ?
C29 C18 C24 C20 0.5(12) . . . . ?
C30 C32 N5 C34 2.3(14) . . . . ?
C31 C9 C23 C2 177.5(7) . . . . ?
C32 C30 C36 C35 -1.7(19) . . . . ?
C32 N5 C34 C35 -2.2(18) . . . . ?
N5 C34 C35 C36 0(2) . . . . ?
C34 C35 C36 C30 2(2) . . . . ?
C36 C30 C32 C22 -177.4(10) . . . . ?
C36 C30 C32 N5 -0.6(16) . . . . ?
